3-cyclopropyl-1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 380491
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1ccc(OCc2occc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C20H22N4O3/c1-23-12-15(11-21-23)13-24(17-6-7-17)20(25)22-16-4-8-18(9-5-16)27-14-19-3-2-10-26-19/h2-5,8-12,17H,6-7,13-14H2,1H3,(H,22,25)
• InChIKey: YTIOIJPJMMXIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[4-(furan-2-ylmethoxy)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-[4-(2-furylmethoxy)phenyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.9494095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5696287
• LogD (pH = 7.4): 2.5697079
• Log P: 2.569709
• 摩尔折射率: 113.585 cm^3
• 极化性: 38.28899 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.33
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7